Gaussian 09 GINC-KIMIK2026 CBGUSER 000143954 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:11,9,10,8,5,6,7,4,2,3,1/E:(2,3)(5,6)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s4;s7;s5;s6;s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18633.inp" -scrdir="/scratch/" chk=000143954.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000143954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 30 3 5 6 12 4 13 7 14 15 9 16 17 10 18 19 8 20 21 11 22 23 24 25 26 27 28 29 31 32 33 1.4277 0.9724 1.5547 1.5482 1.5478 1.0993 1.5368 1.0957 1.5352 1.0952 1.095 1.5236 1.0964 1.0951 1.522 1.0955 1.0962 1.5308 1.097 1.0967 1.5209 1.0965 1.0965 1.0945 1.0952 1.0937 1.0944 1.0937 1.0948 1.0945 1.0946 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 3 3 3 5 5 6 1 1 1 2 2 4 3 3 3 7 7 14 2 2 2 9 9 16 2 2 2 10 10 18 4 4 4 8 8 20 7 7 7 11 11 22 5 5 5 24 24 25 6 6 6 27 27 28 8 8 8 31 31 32 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 30 5 6 12 6 12 12 2 4 13 4 13 13 7 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 8 20 21 20 21 21 11 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 31 32 33 32 33 33 107.6064 109.6812 114.8507 107.178 110.7939 106.6701 107.2555 109.6933 108.7773 105.7672 114.729 109.0764 108.4118 111.8869 110.3222 110.366 109.6667 106.6232 107.8315 113.8647 109.5564 110.8299 108.1146 107.0816 107.1322 115.0225 109.4724 110.0506 106.3076 109.1027 106.4914 113.3083 109.1884 109.8773 109.132 108.3127 106.8135 113.6033 109.2733 109.3367 108.8881 108.6893 106.8277 111.2029 109.806 111.8525 107.9013 108.8674 107.046 110.9763 111.3905 110.136 108.5707 108.101 107.5413 110.8883 110.8561 110.3579 108.2848 108.1738 108.1828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 30 30 30 5 5 5 6 6 6 12 12 12 3 3 3 6 6 6 12 12 12 3 3 3 5 5 5 12 12 12 1 1 1 2 2 2 13 13 13 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 2 4 13 1 4 13 1 4 13 1 4 13 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 7 14 15 7 14 15 7 14 15 8 20 21 8 20 21 8 20 21 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 11 22 23 11 22 23 11 22 23 31 32 33 31 32 33 31 32 33 57.1926 -176.5808 -60.3084 64.5193 -58.2494 179.9333 -169.9483 67.283 -54.5342 -50.9137 -173.6824 64.5004 -175.9297 -54.7346 63.2751 56.2451 177.4401 -64.5502 -60.1741 61.021 179.0307 58.2832 177.8688 -65.4155 -176.7649 -57.1794 59.5364 -60.7081 58.8775 175.5932 54.88 177.261 -63.674 178.1406 -59.4784 59.5866 -59.6812 62.6998 -178.2352 -178.7629 59.3802 -57.4597 58.4827 -63.3742 179.7859 -58.0094 -179.8663 63.2938 50.8831 170.2327 -71.0741 -71.1115 48.238 166.9313 173.7527 -66.8978 51.7954 53.8044 -67.2925 173.4729 -67.5189 171.3841 52.1495 178.0038 56.9069 -62.3277 178.5747 -59.6194 56.9782 -59.5369 62.269 178.8667 56.3959 178.2017 -65.2006 -60.2618 60.0532 179.8909 177.7184 -61.9666 57.8711 61.6948 -177.9902 -58.1525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 187 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 29700 LenC2= 5755 LenP2D= 19231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.81D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00101 0.00279 0.00308 0.00345 0.00412 0.00464 0.00507 0.00652 0.01324 0.03185 0.03326 0.03478 0.03507 0.03550 0.03699 0.04166 0.04781 0.04798 0.04814 0.04843 0.04870 0.05016 0.05149 0.05330 0.05484 0.05531 0.05536 0.05604 0.05615 0.05678 0.07973 0.08274 0.08387 0.08417 0.08514 0.08984 0.12005 0.12248 0.12326 0.12521 0.12761 0.15702 0.15932 0.15994 0.16000 0.16002 0.16010 0.16048 0.16108 0.16183 0.16637 0.17088 0.18417 0.19365 0.20572 0.21877 0.21956 0.21989 0.22361 0.25166 0.27998 0.28809 0.28913 0.29338 0.29399 0.29788 0.30447 0.31007 0.31487 0.33513 0.33899 0.34015 0.34041 0.34078 0.34087 0.34126 0.34151 0.34206 0.34236 0.34250 0.34276 0.34287 0.34290 0.34298 0.34304 0.34370 0.34420 0.34697 0.34986 0.37176 0.46936 0.55694 RFO step: Lambda=-2.39215776D-07. 1 2 3 0.00197269 0.00000239 0.00000000 0.00000189 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.80658 1.87331 2.94468 2.93666 2.93799 2.11099 2.90564 2.10322 2.91924 2.09512 2.09213 2.91850 2.09256 2.09541 2.92162 2.09287 2.09546 2.91995 2.09953 2.09079 2.91829 2.09739 2.09625 2.09209 2.08935 2.09003 2.09174 2.08837 2.08921 2.09064 2.09131 2.08962 1.89112 1.95061 1.96460 1.85227 1.95183 1.87375 1.86329 1.92300 1.83964 1.89244 2.01264 1.89314 1.89961 1.97242 1.90377 1.89442 1.91107 1.90908 1.87027 1.98464 1.89162 1.90577 1.90490 1.91013 1.86282 2.00963 1.88702 1.90686 1.89216 1.91258 1.84859 1.97014 1.90993 1.89670 1.90528 1.91838 1.86017 1.96950 1.90963 1.90405 1.91139 1.91108 1.85464 1.93467 1.93853 1.95631 1.87826 1.87793 1.87480 1.93620 1.95822 1.93428 1.87916 1.87889 1.87378 1.93488 1.93657 1.94823 1.87740 1.88229 1.88173 0.96417 -3.13707 -1.10525 1.10337 -0.97597 -3.11083 -2.96617 1.23768 -0.89718 -0.93400 -3.01334 1.13499 -2.77182 -0.65023 1.37271 1.29081 -2.87079 -0.84785 -0.74750 1.37409 -2.88615 1.11911 -3.04560 -1.04143 -2.95109 -0.83261 1.17156 -0.90647 1.21201 -3.06700 1.13722 -3.01591 -0.98365 -3.02109 -0.89103 1.14122 -0.88969 1.24036 -3.01057 -3.10993 1.04773 -0.97712 1.04731 -1.07822 -3.10307 -0.99734 -3.12287 1.13547 1.04066 3.12787 -1.05799 -1.07352 1.01369 3.11102 -3.10627 -1.01906 1.07827 0.95581 -1.14677 3.04202 -1.15988 3.02073 0.92634 3.11332 1.01074 -1.08365 -3.14121 -1.00852 1.01366 -1.01307 1.11962 -3.14138 1.02138 -3.12911 -1.10693 -1.04124 1.04373 -3.14012 3.11025 -1.08797 1.01136 1.08311 -3.11510 -1.01578 0.00017 -0.00007 -0.00007 0.00000 0.00007 -0.00005 0.00004 -0.00002 -0.00001 -0.00007 0.00001 0.00002 -0.00001 -0.00004 0.00001 -0.00005 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00008 0.00005 0.00011 -0.00004 -0.00001 0.00001 -0.00005 0.00000 0.00004 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00002 0.00000 0.00004 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00012 0.00005 0.00005 0.00002 0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00003 0.00002 0.00005 0.00003 0.00000 0.00003 0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00038 0.00002 0.00023 -0.00002 -0.00009 0.00010 -0.00021 -0.00005 0.00002 0.00006 0.00005 -0.00004 -0.00008 0.00010 -0.00005 0.00005 0.00008 -0.00007 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00006 0.00000 0.00005 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-0.00054 -0.00158 -0.00156 -0.00135 -0.00193 -0.00191 -0.00170 -0.00193 -0.00191 -0.00169 -0.00007 -0.00009 -0.00008 0.00002 -0.00001 0.00001 0.00017 0.00015 0.00016 -0.00092 -0.00089 -0.00088 -0.00089 -0.00085 -0.00085 -0.00093 -0.00089 -0.00089 -0.00082 -0.00092 -0.00089 -0.00080 -0.00091 -0.00087 -0.00086 -0.00096 -0.00092 2.80639 1.87335 2.94474 2.93672 2.93802 2.11104 2.90562 2.10321 2.91916 2.09514 2.09220 2.91852 2.09251 2.09548 2.92155 2.09291 2.09548 2.91992 2.09952 2.09079 2.91833 2.09737 2.09623 2.09213 2.08929 2.09002 2.09179 2.08833 2.08918 2.09062 2.09131 2.08959 1.89128 1.95068 1.96492 1.85209 1.95143 1.87402 1.86321 1.92281 1.83969 1.89252 2.01254 1.89313 1.89981 1.97255 1.90380 1.89423 1.91110 1.90915 1.87017 1.98454 1.89194 1.90555 1.90491 1.91015 1.86280 2.01007 1.88672 1.90679 1.89218 1.91258 1.84846 1.97020 1.90994 1.89665 1.90526 1.91844 1.86012 1.96941 1.90961 1.90407 1.91147 1.91109 1.85464 1.93453 1.93880 1.95628 1.87820 1.87783 1.87483 1.93633 1.95821 1.93421 1.87911 1.87885 1.87382 1.93478 1.93650 1.94831 1.87740 1.88235 1.88175 0.96305 -3.13840 -1.10630 1.10291 -0.97628 -3.11130 -2.96684 1.23715 -0.89788 -0.93470 -3.01389 1.13427 -2.77007 -0.64830 1.37467 1.29239 -2.86903 -0.84605 -0.74576 1.37600 -2.88420 1.11957 -3.04505 -1.04124 -2.95059 -0.83203 1.17179 -0.90592 1.21264 -3.06673 1.13609 -3.01689 -0.98483 -3.02248 -0.89228 1.13978 -0.89104 1.23917 -3.01196 -3.11044 1.04720 -0.97756 1.04664 -1.07891 -3.10367 -0.99795 -3.12350 1.13492 1.03908 3.12631 -1.05933 -1.07545 1.01178 3.10932 -3.10820 -1.02097 1.07658 0.95574 -1.14687 3.04194 -1.15986 3.02072 0.92635 3.11349 1.01088 -1.08349 3.14105 -1.00941 1.01278 -1.01395 1.11877 3.14096 1.02045 -3.13000 -1.10782 -1.04206 1.04281 -3.14101 3.10944 -1.08887 1.01049 1.08225 -3.11606 -1.01670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000028 0.009289 0.001973 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.373120e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 30 3 5 6 12 4 13 7 14 15 9 16 17 10 18 19 8 20 21 11 22 23 24 25 26 27 28 29 31 32 33 1.4852 0.9913 1.5583 1.554 1.5547 1.1171 1.5376 1.113 1.5448 1.1087 1.1071 1.5444 1.1073 1.1088 1.5461 1.1075 1.1089 1.5452 1.111 1.1064 1.5443 1.1099 1.1093 1.1071 1.1056 1.106 1.1069 1.1051 1.1056 1.1063 1.1067 1.1058 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 3 3 3 5 5 6 1 1 1 2 2 4 3 3 3 7 7 14 2 2 2 9 9 16 2 2 2 10 10 18 4 4 4 8 8 20 7 7 7 11 11 22 5 5 5 24 24 25 6 6 6 27 27 28 8 8 8 31 31 32 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 30 5 6 12 6 12 12 2 4 13 4 13 13 7 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 8 20 21 20 21 21 11 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 31 32 33 32 33 33 108.3534 111.7617 112.5634 106.1274 111.8317 107.3582 106.7588 110.1796 105.4035 108.4287 115.316 108.4692 108.8398 113.0115 109.0778 108.5423 109.4961 109.3823 107.1584 113.7114 108.3818 109.1926 109.1426 109.4424 106.7317 115.1433 108.1186 109.255 108.4129 109.5829 105.9165 112.8809 109.4309 108.6732 109.1646 109.915 106.5797 112.8439 109.4136 109.0943 109.5146 109.497 106.263 110.8482 111.0697 112.0882 107.6163 107.5973 107.4179 110.9359 112.1978 110.8259 107.6678 107.6524 107.3599 110.8602 110.957 111.6252 107.5668 107.8473 107.8154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 30 30 30 5 5 5 6 6 6 12 12 12 3 3 3 6 6 6 12 12 12 3 3 3 5 5 5 12 12 12 1 1 1 2 2 2 13 13 13 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 7 7 7 22 22 22 23 23 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 2 4 13 1 4 13 1 4 13 1 4 13 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 7 14 15 7 14 15 7 14 15 8 20 21 8 20 21 8 20 21 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 11 22 23 11 22 23 11 22 23 31 32 33 31 32 33 31 32 55.2428 -179.741 -63.3263 63.2182 -55.919 -178.2374 -169.9492 70.9136 -51.4048 -53.5142 -172.6515 65.0301 -158.8137 -37.2556 78.6503 73.958 -164.484 -48.578 -42.8285 78.7296 -165.3645 64.1202 -174.5002 -59.6694 -169.0847 -47.7051 67.1257 -51.9368 69.4428 -175.7264 65.1582 -172.7989 -56.3593 -173.0955 -51.0525 65.3871 -50.9757 71.0673 -172.4931 -178.1857 60.0306 -55.985 60.0063 -61.7775 -177.793 -57.1434 -178.9271 65.0574 59.6254 179.2137 -60.6181 -61.5083 58.08 178.2482 -177.9762 -58.3879 61.7803 54.7637 -65.7053 174.2949 -66.4561 173.0749 53.0751 178.38 57.911 -62.0888 180.0218 -57.784 58.0786 -58.0445 64.1497 180.0123 58.5209 -179.2849 -63.4223 -59.6586 59.8016 -179.9157 178.2039 -62.3359 57.9469 62.0574 -178.4824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,9,10,8,5,6,7,4,2,3,1/E:(2,3)(5,6)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s4;s7;s5;s6;s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.439539 0.000000 1.427685 1.554704 0.000000 2.410949 2.603460 1.536835 0.000000 2.963980 1.548163 2.536762 3.053674 0.000000 3.835784 1.547790 2.614446 3.243206 2.548298 0.000000 2.870358 3.957182 2.545120 1.535181 4.450408 4.647095 0.000000 4.292418 5.163353 3.922195 2.561235 5.415081 5.662512 1.530814 0.000000 4.338040 2.574239 3.921681 4.504293 1.523581 3.026660 5.949787 6.857067 0.000000 4.387251 2.589434 3.152829 3.897211 3.936610 1.522047 5.008354 6.094380 4.435899 0.000000 5.224356 6.479746 5.098296 3.925058 6.792349 7.046028 2.553636 1.520920 8.270806 7.324875 0.000000 2.588734 1.099292 2.152920 3.511085 2.140481 2.147912 4.694170 6.027882 2.782220 2.815335 7.244876 0.000000 2.022157 2.175157 1.095745 2.150877 3.484531 2.815609 2.764578 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13227 0.85951 0.93916 0.91661 1.21736 1.20069 1.05161 0.43157 0.42350 0.26966 1.17435 0.81402 0.72421 0.58244 0.86901 0.86584 0.88101 0.01399 0.03661 0.08415 1.17440 0.81403 0.73913 0.58016 0.89871 0.83326 0.82823 0.04933 0.05714 0.12371 1.17424 0.81414 0.72584 0.61663 0.86825 0.93096 0.88628 0.06097 0.22742 0.14382 1.17424 0.81422 0.72347 0.60956 0.87776 0.88672 0.91286 0.08182 0.14748 0.17318 1.17425 0.81424 0.72355 0.61628 0.92519 0.86078 0.89225 0.21992 0.04748 0.16898 1.17426 0.81422 0.72415 0.60590 0.85695 0.92790 0.89060 0.03429 0.20759 0.12367 1.17426 0.81425 0.72571 0.58840 0.86473 0.92139 0.88808 0.04214 0.19729 0.15199 1.17421 0.81432 0.72446 0.68270 0.88310 0.92222 0.91922 0.14565 0.23590 0.23074 1.17421 0.81433 0.72491 0.67887 0.92478 0.88774 0.91369 0.23431 0.15148 0.21041 1.17422 0.81433 0.72691 0.66946 0.88314 0.92342 0.91597 0.14800 0.23341 0.21157 0.52226 0.30003 0.52820 0.26759 0.51868 0.26880 0.51854 0.26352 0.51697 0.25686 0.52103 0.26633 0.52098 0.25726 0.51943 0.26888 0.51964 0.30169 0.51533 0.24986 0.52010 0.28846 0.51965 0.28142 0.51602 0.27686 0.51564 0.26579 0.51782 0.26132 0.51550 0.27414 0.51720 0.26665 0.51539 0.26611 0.49985 0.16615 0.51539 0.27051 0.51568 0.27400 0.51613 0.26850 1.3663 -1.0302 -0.0370 1.7116 -73.0240 -73.4380 -69.3973 0.5013 -3.5676 0.9562 -1.0709 -1.4849 2.5558 0.5013 -3.5676 0.9562 6.9922 6.2057 -20.1545 -0.7197 0.5067 -4.5454 9.5527 1.4300 1.0328 -3.8413 -3049.9535 -718.7996 -347.5840 -22.4976 -22.2917 5.5210 -10.2117 -26.2360 -18.1807 -608.9898 -550.1699 -182.3316 -9.3141 3.4476 2.8420 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,9,10,8,5,6,7,4,2,3,1/E:(2,3)(5,6)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s4;s7;s5;s6;s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.496120 0.000000 1.485177 1.558259 0.000000 2.404802 2.615621 1.537598 0.000000 3.036178 1.554013 2.576566 3.092150 0.000000 3.880668 1.554720 2.589304 3.255333 2.574701 0.000000 2.965194 3.983260 2.570537 1.544793 4.566853 4.587257 0.000000 4.346393 5.188858 3.949818 2.574902 5.505691 5.630595 1.545170 0.000000 4.263298 2.594297 3.935462 4.622022 1.544402 3.245730 6.099286 7.042459 0.000000 4.460513 2.617253 3.188224 4.023754 3.973166 1.546056 5.016042 6.170091 4.558754 0.000000 5.340430 6.524286 5.144275 3.954608 6.944545 6.983204 2.573933 1.544292 8.488328 7.324836 0.000000 2.642811 1.117089 2.154787 3.524641 2.167643 2.160234 4.724849 6.062240 2.686383 2.770689 7.298412 0.000000 2.118857 2.183055 1.112978 2.169833 3.525374 2.751691 2.738544 4.204915 4.745747 2.761608 5.204823 2.498606 0.000000 3.374822 2.795069 2.169744 1.108691 3.314756 2.873906 2.181464 2.821272 4.748575 3.643637 4.255734 3.826383 2.568274 0.000000 2.589216 2.896108 2.161613 1.107110 2.779731 3.737170 2.178817 2.796287 4.302218 4.789542 4.238503 3.825002 3.076025 1.783007 0.000000 2.543390 2.174040 2.633014 3.079069 1.107334 3.502426 4.367015 5.297955 2.175538 4.778536 6.654265 2.608636 3.694042 3.622605 2.540253 0.000000 3.658155 2.185736 2.970836 2.943508 1.108843 2.722732 4.453332 5.119882 2.180540 4.237663 6.633419 3.076490 3.922342 2.905680 2.491035 1.778397 0.000000 4.661510 2.171323 3.525507 4.192766 2.698339 1.107498 5.607639 6.585111 2.820854 2.167607 7.990290 2.528889 3.788012 3.791190 4.486369 3.764011 2.844992 0.000000 4.231921 2.187186 2.826128 2.925277 2.871300 1.108868 4.240389 5.032314 3.753360 2.183825 6.431620 3.082543 3.063998 2.217896 3.386204 3.763645 2.580207 1.769097 0.000000 3.401285 4.239381 2.819011 2.182356 5.133050 4.612943 1.111023 2.179235 6.613440 4.692048 2.800541 4.879171 2.527488 2.524466 3.095674 5.077538 5.090073 5.701465 4.317252 0.000000 2.575809 4.273594 2.773518 2.169088 4.782924 5.167764 1.106399 2.185479 6.276475 5.595009 2.814190 4.836892 2.996890 3.086871 2.530384 4.349918 4.854528 6.159808 5.001901 1.777642 0.000000 4.957519 5.291188 4.246973 2.802982 5.633654 5.431407 2.181620 1.109890 7.127313 5.949894 2.182156 6.255850 4.442469 2.593584 3.113884 5.628359 5.092181 6.347373 4.664821 2.536159 3.099022 0.000000 4.437974 5.329031 4.224060 2.800042 5.329762 5.920000 2.177032 1.109285 6.829684 6.692419 2.181479 6.232575 4.729646 3.151565 2.563897 4.994490 4.870940 6.773615 5.314998 3.092873 2.534957 1.775373 0.000000 4.221844 2.859505 4.143853 5.111092 2.197231 3.692022 6.493392 7.590999 1.107087 4.756114 8.959890 2.502454 4.851229 5.384082 4.878177 2.535581 3.106523 3.312175 4.422743 6.943602 6.527846 7.782238 7.426628 0.000000 4.924583 3.551472 4.742809 5.215704 2.198941 4.215954 6.671676 7.460545 1.105635 5.604310 8.921117 3.727528 5.655799 5.362744 4.682997 2.516045 2.523373 3.758949 4.553413 7.312343 6.811282 7.560232 7.091493 1.785765 0.000000 4.994781 2.885687 4.387874 5.053330 2.212016 2.974966 6.575984 7.491779 1.105996 4.223671 8.969393 3.000148 5.048342 4.951514 4.874460 3.112230 2.560508 2.215013 3.485588 6.976908 6.898862 7.426573 7.367256 1.785839 1.782621 0.000000 4.535722 2.853392 3.525650 4.665236 4.233081 2.199663 5.625135 6.917783 4.591394 1.106903 8.021501 2.549552 3.049192 4.491700 5.387647 4.965553 4.741033 2.560388 3.109757 5.293601 6.032024 6.824469 7.419233 4.530969 5.688725 4.292402 0.000000 4.229772 2.954478 2.947171 3.651725 4.417746 2.214180 4.348971 5.518877 5.273795 1.105119 6.530741 3.203249 2.221182 3.314740 4.592846 5.059414 4.635160 3.104454 2.540863 3.840511 4.951898 5.325549 6.180201 5.469670 6.297335 5.095368 1.785787 0.000000 5.535569 3.563872 4.206722 4.845689 4.756084 2.197258 5.816904 6.825485 5.191512 1.105563 7.972140 3.764172 3.783414 4.266565 5.598474 5.663561 4.867634 2.471136 2.547201 5.435672 6.504631 6.447998 7.378988 5.470795 6.192145 4.649443 1.785970 1.781193 0.000000 0.991314 2.628115 2.028701 3.276792 3.287689 4.028386 3.856219 5.293716 4.231553 4.444021 6.226888 2.339066 2.393139 4.143477 3.507637 2.861465 4.123428 4.705474 4.608910 4.127017 3.437006 5.881654 5.425759 3.940489 4.969582 4.952577 4.274243 4.311717 5.546542 0.000000 5.179873 6.750312 5.293559 4.275748 7.129869 7.420128 2.837458 2.196705 8.658906 7.776329 1.106317 7.418783 5.390769 4.817339 4.463700 6.683563 6.946089 8.429640 6.995486 3.160681 2.626887 3.107494 2.545216 9.029806 9.065585 9.251169 8.358081 6.988986 8.528270 6.023237 0.000000 5.632638 6.720317 5.311337 4.278028 7.361857 7.034624 2.840214 2.198201 8.897692 7.143187 1.106671 7.437926 5.137811 4.471268 4.803614 7.172845 7.105309 8.089823 6.513383 2.612910 3.175747 2.549242 3.108017 9.326427 9.440033 9.299733 7.830990 6.240668 7.732027 6.437679 1.785415 0.000000 6.315967 7.384786 6.084445 4.774714 7.681061 7.773550 3.538784 2.205955 9.212447 8.183347 1.105780 8.225105 6.207361 4.949870 4.925094 7.398997 7.249630 8.738358 7.116990 3.817872 3.830622 2.530606 2.531627 9.762414 9.564380 9.674289 8.945835 7.418600 8.759832 7.234047 1.787889 1.787814 0.000000 1.5082550 0.4498288 0.4070166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 29700 LenC2= 5740 LenP2D= 19098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.03D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -468.450569893936 -468.562576959702 -0.112007065767 -468.819978385639 -0.257401425936 -468.822517779730 -0.002539394092 -468.825628179015 -0.003110399285 -468.825658086516 -0.000029907501 -468.825661701451 -0.000003614935 -468.825997347437 -0.000335645986 -468.825997568983 -0.000000221545 -468.825997569703 -0.000000000721 -468.825997597399 -0.000000027695 -468.825997597988 -0.000000000590 -468.825997598070 -0.000000000082 -468.825997598075 -0.000000000004 -468.825997598 14 4.668650120771e+02 -2.426762905295e+03 8.226756381938e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181552. IVT= 91612 IEndB= 91612 NGot= 939524096 MDV= 868204405 LenX= 868204405 LenY= 868180248 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.37543038e-01 -4.05316647e-01 -1.45613449e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016584622 0.027519054 -0.007003216 -0.003993985 0.004638333 0.014776312 0.007887272 -0.018350984 0.018417982 -0.005061557 0.006226744 -0.010384946 0.003578076 -0.001027085 -0.001512921 -0.001469733 0.002524608 -0.003941971 -0.002378063 -0.000639272 0.000597993 0.004503697 -0.001314933 0.001771282 0.002790995 0.003283696 0.001705013 -0.003600946 -0.003778999 -0.000290773 -0.002569753 -0.000293114 -0.000345387 0.005597493 -0.001603987 -0.009151708 -0.000179780 -0.015123300 0.001043732 0.003064799 -0.005619642 0.004503992 0.004454239 0.005929610 0.003993516 -0.005537911 0.002979387 -0.004653824 -0.006982398 -0.001053409 0.004465629 0.005688506 0.005371825 0.002218196 -0.004018980 0.001873749 0.007011109 -0.001957053 -0.007306351 -0.005010631 0.002364061 0.003536409 -0.005313465 0.001701068 -0.005293267 0.007093453 0.002661124 0.006584754 0.004815414 0.006513089 -0.001249718 -0.005009505 0.002436484 0.006706705 0.002061901 0.003843856 -0.004448301 0.004236852 0.002961690 -0.001227548 -0.007146108 -0.006449253 -0.003807977 -0.002954114 0.002883416 -0.005971400 0.002902020 0.009075450 0.001468051 -0.013486948 -0.002141220 0.004884645 -0.005336067 -0.002481438 -0.005921321 -0.004161294 -0.006598624 0.000503038 0.004088484 0.027519054 0.006514869 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -468.834728965818 -468.834989863059 -0.000260897241 -468.834989314804 0.000000548256 -468.835192204488 -0.000202889684 -468.835192403723 -0.000000199235 -468.835192424664 -0.000000020941 -468.835192479931 -0.000000055267 -468.835192481045 -0.000000001114 -468.835192481137 -0.000000000091 -468.835192481148 -0.000000000012 -468.835192481 10 4.662147348670e+02 -2.410552176856e+03 8.149786830426e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181552. IVT= 91612 IEndB= 91612 NGot= 939524096 MDV= 868204405 LenX= 868204405 LenY= 868180248 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.748217 -9.938487 -9.897409 -9.891307 -9.883700 -9.882311 -9.881271 -9.881056 -9.878740 -9.875525 -9.873015 -0.913991 -0.735020 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145 146 147 148 149 150 151 152 153 154 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74822 -9.93849 -9.89741 -9.89131 -9.88370 -9.88231 -9.88127 -9.88106 -9.87874 -9.87553 -9.87302 -0.91399 -0.73502 -0.70784 -0.67156 -0.66370 -0.61844 -0.57770 -0.54312 -0.53569 -0.50608 -0.48747 -0.44833 -0.40886 -0.39892 -0.39439 -0.37822 -0.37564 -0.36398 -0.35748 -0.34463 -0.33359 -0.32855 -0.31506 -0.30855 -0.30261 -0.29518 -0.28870 -0.28311 -0.27914 -0.27035 -0.26657 -0.26309 -0.25040 -0.20647 0.04969 0.07790 0.08544 0.09607 0.09776 0.11254 0.11620 0.12417 0.12950 0.13944 0.14234 0.14713 0.14990 0.15786 0.16929 0.17031 0.17290 0.17796 0.18635 0.18831 0.19177 0.19593 0.20066 0.20679 0.21019 0.21620 0.22770 0.23401 0.24182 0.25414 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13237 0.85944 0.94407 0.92936 1.19692 1.16784 1.06595 0.42903 0.43141 0.30302 1.17437 0.81404 0.72337 0.58350 0.86564 0.86273 0.87440 0.00664 0.01939 0.08266 1.17449 0.81399 0.73812 0.60503 0.89908 0.81449 0.81029 0.04197 0.08399 0.11693 1.17427 0.81415 0.72529 0.62263 0.86359 0.92388 0.88141 0.05125 0.22073 0.14053 1.17428 0.81424 0.72162 0.63788 0.86877 0.88374 0.90628 0.08474 0.14167 0.17238 1.17430 0.81424 0.72292 0.62812 0.92013 0.85137 0.88171 0.20258 0.06131 0.15912 1.17430 0.81422 0.72319 0.62010 0.85178 0.91494 0.88895 0.03891 0.18622 0.14015 1.17431 0.81428 0.72420 0.60796 0.85438 0.91303 0.88133 0.04526 0.19251 0.15106 1.17426 0.81433 0.72322 0.69586 0.87100 0.91401 0.91478 0.14760 0.23261 0.23215 1.17425 0.81437 0.72407 0.68791 0.91719 0.88125 0.90312 0.23324 0.16153 0.20849 1.17427 0.81436 0.72512 0.68404 0.87550 0.91427 0.90842 0.15463 0.23202 0.21531 0.51443 0.32303 0.51913 0.28973 0.51385 0.29004 0.51290 0.26391 0.51130 0.25767 0.51492 0.28362 0.51505 0.28252 0.51432 0.28449 0.51374 0.31504 0.51133 0.25685 0.51444 0.29789 0.51416 0.28799 0.51093 0.28256 0.51100 0.26965 0.51243 0.27787 0.51045 0.27982 0.51258 0.27329 0.51082 0.27107 0.49126 0.18028 0.51084 0.27612 0.51107 0.28088 0.51152 0.27526 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.459415 -0.006753 -0.098383 -0.417726 -0.405612 -0.415792 -0.352751 -0.358333 -0.719818 -0.705427 -0.697926 0.162535 0.191140 0.196114 0.223186 0.231028 0.201456 0.202426 0.201192 0.171223 0.231819 0.187667 0.197854 0.206517 0.219352 0.209697 0.209731 0.214127 0.218109 0.328460 0.213036 0.208052 0.213215 0.00000 5.52709735e-01 -4.36978944e-01 1.96378014e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4048 -1.1107 0.0499 1.7916 -72.6516 -73.5914 -70.0801 0.6585 -3.2601 0.9122 -0.5439 -1.4837 2.0276 0.6585 -3.2601 0.9122 6.5630 2.1213 -21.0664 0.5206 1.4821 -5.2255 9.4827 1.9483 0.1384 -3.7041 -3119.3716 -751.9286 -341.8416 -40.6095 -15.4787 -13.5996 -3.3161 -27.6908 -16.7014 -629.0069 -559.2250 -185.4890 -7.1344 2.6954 -0.0399 0 -468.8351925 5.51E-9 4.661E-5 -0.4043883,-1.1030711,1.5074593,0.4895846,-2.4237801,0.6782277 C01 [X(C10H22O1)] 0.5527097 -0.4369789 0.0196378 @ -0.000008648 0.000140089 -0.000147545 -0.000020024 0.000011739 -0.000148995 0.000138252 -0.000180263 0.000175591 -0.000005028 -0.000030157 0.000079892 -0.000038271 -0.000002949 0.000043402 0.000031103 -0.000024852 0.000100284 0.000078910 -0.000023243 -0.000024556 -0.000056579 -0.000002118 0.000008083 0.000014030 -0.000022428 -0.000046502 0.000019027 0.000019160 -0.000045793 0.000036267 -0.000014014 -0.000001141 -0.000020019 0.000042997 0.000048322 -0.000009903 0.000027615 -0.000009668 -0.000035744 0.000048866 -0.000043577 -0.000006852 0.000010635 -0.000008264 0.000023233 -0.000006503 -0.000023487 0.000002239 0.000020184 -0.000036679 -0.000047572 -0.000024311 -0.000020163 0.000018242 -0.000019588 -0.000013619 -0.000017465 0.000006260 0.000007767 -0.000009121 0.000011540 0.000015870 -0.000000784 0.000002038 0.000007203 -0.000001929 -0.000013180 -0.000008803 0.000000634 0.000006324 0.000012166 -0.000008378 -0.000004914 0.000013104 0.000007554 0.000030354 0.000006964 -0.000008871 0.000000904 0.000019331 0.000000805 0.000002055 -0.000010133 -0.000011287 -0.000010780 -0.000024545 -0.000048956 -0.000006606 0.000048560 -0.000017447 -0.000010027 0.000012353 -0.000007062 0.000012646 0.000009138 0.000009645 0.000002527 0.000005439 136.1064 AuxInfo=1/0/N:11,9,10,8,5,6,7,4,2,3,1/E:(2,3)(5,6)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s4;s7;s5;s6;s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000143954 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,9,10,8,5,6,7,4,2,3,1/E:(2,3)(5,6)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s4;s7;s5;s6;s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32413.inp" -scrdir="/scratch/" chk=000143954-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000143954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000047 0.068542 0.016945 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.287382e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 660.5235786507 154 352 154 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,9,10,8,5,6,7,4,2,3,1/E:(2,3)(5,6)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s4;s7;s5;s6;s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.496121 0.000000 1.485177 1.558260 0.000000 2.404803 2.615621 1.537598 0.000000 3.036178 1.554012 2.576566 3.092150 0.000000 3.880668 1.554720 2.589304 3.255333 2.574701 0.000000 2.965194 3.983260 2.570536 1.544793 4.566853 4.587256 0.000000 4.346392 5.188858 3.949817 2.574902 5.505691 5.630594 1.545170 0.000000 4.263298 2.594296 3.935461 4.622021 1.544402 3.245731 6.099286 7.042459 0.000000 4.460513 2.617254 3.188224 4.023754 3.973166 1.546056 5.016041 6.170090 4.558754 0.000000 5.340429 6.524286 5.144274 3.954608 6.944545 6.983203 2.573933 1.544292 8.488327 7.324836 0.000000 2.642811 1.117089 2.154787 3.524641 2.167643 2.160234 4.724848 6.062239 2.686383 2.770690 7.298412 0.000000 2.118857 2.183055 1.112978 2.169832 3.525374 2.751690 2.738543 4.204913 4.745747 2.761608 5.204822 2.498606 0.000000 3.374822 2.795069 2.169743 1.108691 3.314756 2.873905 2.181464 2.821272 4.748574 3.643637 4.255735 3.826383 2.568273 0.000000 2.589216 2.896109 2.161613 1.107110 2.779731 3.737171 2.178817 2.796286 4.302218 4.789543 4.238502 3.825003 3.076024 1.783007 0.000000 2.543390 2.174040 2.633014 3.079069 1.107334 3.502426 4.367015 5.297955 2.175538 4.778536 6.654265 2.608635 3.694042 3.622605 2.540253 0.000000 3.658155 2.185736 2.970835 2.943507 1.108843 2.722733 4.453331 5.119882 2.180540 4.237664 6.633419 3.076490 3.922342 2.905680 2.491035 1.778397 0.000000 4.661510 2.171323 3.525507 4.192766 2.698339 1.107499 5.607638 6.585110 2.820855 2.167607 7.990289 2.528890 3.788012 3.791189 4.486370 3.764012 2.844993 0.000000 4.231921 2.187187 2.826128 2.925276 2.871300 1.108868 4.240389 5.032314 3.753360 2.183825 6.431620 3.082543 3.063997 2.217895 3.386204 3.763645 2.580207 1.769097 0.000000 3.401284 4.239381 2.819011 2.182356 5.133051 4.612942 1.111023 2.179234 6.613440 4.692048 2.800541 4.879170 2.527487 2.524467 3.095674 5.077538 5.090073 5.701465 4.317252 0.000000 2.575809 4.273594 2.773518 2.169089 4.782924 5.167764 1.106399 2.185479 6.276475 5.595009 2.814190 4.836891 2.996890 3.086871 2.530384 4.349918 4.854528 6.159808 5.001901 1.777642 0.000000 4.957519 5.291189 4.246973 2.802982 5.633655 5.431407 2.181620 1.109890 7.127313 5.949894 2.182155 6.255851 4.442469 2.593585 3.113884 5.628360 5.092182 6.347373 4.664821 2.536160 3.099022 0.000000 4.437974 5.329031 4.224060 2.800042 5.329762 5.920000 2.177033 1.109286 6.829683 6.692419 2.181479 6.232575 4.729646 3.151566 2.563896 4.994490 4.870940 6.773614 5.314998 3.092873 2.534958 1.775373 0.000000 4.221844 2.859505 4.143853 5.111093 2.197232 3.692023 6.493392 7.590999 1.107087 4.756115 8.959890 2.502455 4.851230 5.384083 4.878178 2.535581 3.106523 3.312175 4.422744 6.943602 6.527846 7.782239 7.426629 0.000000 4.924584 3.551472 4.742809 5.215704 2.198941 4.215955 6.671676 7.460545 1.105635 5.604311 8.921117 3.727528 5.655799 5.362744 4.682997 2.516046 2.523373 3.758950 4.553414 7.312344 6.811283 7.560233 7.091493 1.785765 0.000000 4.994781 2.885687 4.387874 5.053330 2.212015 2.974966 6.575984 7.491779 1.105996 4.223671 8.969393 3.000149 5.048342 4.951514 4.874460 3.112230 2.560508 2.215014 3.485589 6.976908 6.898862 7.426574 7.367256 1.785839 1.782621 0.000000 4.535722 2.853392 3.525650 4.665236 4.233081 2.199663 5.625134 6.917782 4.591394 1.106903 8.021500 2.549552 3.049192 4.491700 5.387648 4.965553 4.741033 2.560388 3.109757 5.293601 6.032024 6.824470 7.419233 4.530970 5.688726 4.292402 0.000000 4.229773 2.954479 2.947172 3.651725 4.417746 2.214179 4.348971 5.518876 5.273795 1.105118 6.530741 3.203250 2.221182 3.314740 4.592847 5.059414 4.635161 3.104453 2.540862 3.840512 4.951899 5.325549 6.180201 5.469671 6.297335 5.095367 1.785787 0.000000 5.535568 3.563872 4.206721 4.845688 4.756083 2.197257 5.816902 6.825484 5.191512 1.105562 7.972139 3.764172 3.783413 4.266564 5.598474 5.663561 4.867634 2.471135 2.547200 5.435671 6.504631 6.447998 7.378987 5.470795 6.192145 4.649442 1.785969 1.781192 0.000000 0.991314 2.628115 2.028701 3.276793 3.287690 4.028385 3.856219 5.293715 4.231553 4.444021 6.226887 2.339066 2.393139 4.143477 3.507637 2.861465 4.123428 4.705474 4.608910 4.127017 3.437006 5.881654 5.425759 3.940490 4.969582 4.952577 4.274243 4.311717 5.546541 0.000000 5.179873 6.750313 5.293559 4.275748 7.129869 7.420128 2.837458 2.196705 8.658905 7.776329 1.106317 7.418782 5.390769 4.817339 4.463700 6.683563 6.946089 8.429639 6.995486 3.160682 2.626888 3.107494 2.545216 9.029806 9.065585 9.251169 8.358081 6.988987 8.528269 6.023238 0.000000 5.632638 6.720317 5.311336 4.278028 7.361856 7.034623 2.840214 2.198200 8.897692 7.143186 1.106671 7.437926 5.137811 4.471268 4.803614 7.172845 7.105308 8.089822 6.513382 2.612910 3.175747 2.549241 3.108017 9.326427 9.440033 9.299732 7.830989 6.240668 7.732026 6.437679 1.785415 0.000000 6.315966 7.384786 6.084445 4.774714 7.681061 7.773549 3.538783 2.205955 9.212447 8.183346 1.105779 8.225104 6.207360 4.949870 4.925094 7.398997 7.249629 8.738357 7.116990 3.817872 3.830622 2.530605 2.531627 9.762413 9.564380 9.674289 8.945834 7.418600 8.759831 7.234047 1.787888 1.787813 0.000000 C10H22O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,9,10,8,5,6,7,4,2,3,1/E:(2,3)(5,6)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s4;s7;s5;s6;s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5082548 0.4498289 0.4070166 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 29700 LenC2= 5740 LenP2D= 19098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.03D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -468.482244047793 -468.582520905938 -0.100276858145 -468.826758588535 -0.244237682597 -468.831030676181 -0.004272087646 -468.834938169907 -0.003907493727 -468.834968181562 -0.000030011654 -468.834972197599 -0.000004016038 -468.835192231455 -0.000220033856 -468.835192452067 -0.000000220612 -468.835192452558 -0.000000000491 -468.835192483091 -0.000000030533 -468.835192483934 -0.000000000842 -468.835192484009 -0.000000000075 -468.835192484037 -0.000000000028 -468.835192484 14 4.662147522551e+02 -2.410552223638e+03 8.149787002485e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182124. IVT= 92184 IEndB= 92184 NGot= 2818572288 MDV= 2747252025 LenX= 2747252025 LenY= 2747227868 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73099447. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 4.90D-15 1.00D-09 XBig12= 9.16D+01 1.44D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 4.90D-15 1.00D-09 XBig12= 7.10D+00 3.21D-01. 99 vectors produced by pass 2 Test12= 4.90D-15 1.00D-09 XBig12= 1.41D-02 8.78D-03. 99 vectors produced by pass 3 Test12= 4.90D-15 1.00D-09 XBig12= 1.46D-06 9.34D-05. 31 vectors produced by pass 4 Test12= 4.90D-15 1.00D-09 XBig12= 4.25D-11 7.85D-07. 3 vectors produced by pass 5 Test12= 4.90D-15 1.00D-09 XBig12= 1.30D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 430 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.884 -1.033 108.014 0.192 -0.020 100.084 170.437 1.661 169.683 1.929 -3.991 168.672 (Enter /mnt/data/applications/G09/g09/l716.exe) PT942.400S 2017-07-19T06:37:24.000+02:00 -18.74822 -9.93849 -9.89741 -9.89131 -9.88370 -9.88231 -9.88127 -9.88106 -9.87874 -9.87552 -9.87301 -0.91399 -0.73502 -0.70784 -0.67156 -0.66370 -0.61845 -0.57770 -0.54312 -0.53569 -0.50608 -0.48747 -0.44833 -0.40886 -0.39892 -0.39439 -0.37822 -0.37564 -0.36398 -0.35747 -0.34463 -0.33359 -0.32855 -0.31506 -0.30855 -0.30261 -0.29518 -0.28870 -0.28311 -0.27914 -0.27035 -0.26657 -0.26309 -0.25040 -0.20647 0.04969 0.07790 0.08544 0.09608 0.09776 0.11254 0.11620 0.12417 0.12950 0.13944 0.14234 0.14713 0.14990 0.15785 0.16929 0.17031 0.17290 0.17796 0.18635 0.18831 0.19177 0.19593 0.20066 0.20679 0.21019 0.21620 0.22770 0.23401 0.24182 0.25414 0.25783 0.26623 0.27570 0.28538 0.29371 0.29954 0.30392 0.31817 0.32072 0.32735 0.32862 0.34488 0.36735 0.37431 0.37648 0.38994 0.39782 0.42334 0.43713 0.44562 0.45766 0.48765 0.48999 0.50392 0.51127 0.52021 0.53755 0.55725 0.57815 0.58973 0.62723 0.72941 0.74310 0.76117 0.80126 0.86538 0.87966 0.90525 0.91002 0.93775 0.96754 0.98360 0.99022 1.00393 1.01570 1.02689 1.04465 1.06592 1.07924 1.08356 1.09084 1.09263 1.10577 1.11925 1.13541 1.15882 1.17874 1.19530 1.22460 1.23406 1.25998 1.26843 1.32387 1.34859 1.38321 1.40806 1.50017 1.73986 22.46330 22.54518 22.58807 22.60038 22.62879 22.66150 22.67312 22.68657 22.69407 22.70804 41.53754 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.459403 -0.006669 -0.098428 -0.417732 -0.405638 -0.415820 -0.352729 -0.358339 -0.719825 -0.705404 -0.697926 0.162520 0.191150 0.196115 0.223188 0.231034 0.201457 0.202422 0.201189 0.171221 0.231813 0.187668 0.197855 0.206517 0.219355 0.209697 0.209723 0.214123 0.218105 0.328459 0.213037 0.208052 0.213216 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.130944 0.155851 0.092722 0.001570 0.026854 -0.012210 0.050305 0.027183 -0.084256 -0.063454 -0.063622 0.00000 5.45316662e-01 4.46430905e-01 -1.33417195e-02 1.29884433e+02 -1.03340901e+00 1.08013686e+02 1.91816275e-01 -2.03818248e-02 1.00084319e+02 -21.6498 -8.8567 -0.0007 -0.0004 -0.0002 11.0688 20.8146 45.6189 64.3495 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.8749 45.0077 64.2966 75.1615 99.1920 119.8554 129.5773 176.7144 190.3386 205.9344 225.1055 228.7551 264.2502 289.0088 303.2147 312.2741 403.6312 427.4664 453.5302 491.1793 609.3032 728.6680 742.5991 767.8729 780.6257 830.4536 870.3911 891.9935 909.8396 951.7687 985.2879 992.7118 1010.4697 1038.1542 1048.9704 1055.3172 1072.1249 1087.3364 1105.4937 1123.3196 1139.4870 1167.4007 1203.1958 1236.1070 1242.0498 1251.0595 1265.7446 1284.6396 1289.0645 1296.8608 1307.3166 1318.8757 1327.7404 1346.9337 1355.0363 1358.2419 1386.6120 1387.8982 1388.9597 1404.6415 1448.3013 1467.4150 1468.4473 1474.2762 1475.0773 1475.4494 1477.2094 1478.2737 1483.6915 1487.1089 1487.7432 2900.1596 2940.7169 2957.4253 2963.6389 2971.1105 2971.5323 2972.0014 2973.2713 2976.3006 2981.1641 3005.6216 3022.8832 3029.7731 3030.8919 3054.7908 3066.1799 3067.0165 3068.2353 3069.6249 3070.5822 3073.0429 3552.8723 2.3857 1.9908 2.6233 1.8875 2.2563 2.4042 2.0503 1.7234 1.4864 2.4039 1.6567 1.2769 2.0006 2.2991 2.1920 1.3732 2.7580 2.6890 2.8252 2.7778 2.8770 1.1099 1.6549 1.2689 1.2667 1.5699 1.7653 1.8267 1.7092 1.4396 2.0558 2.0938 1.4471 2.9533 2.4843 2.3723 2.0034 1.9108 1.4398 2.2968 2.0910 2.2100 1.4994 1.3706 1.2724 1.2769 1.2373 1.1744 1.1193 1.1494 1.2012 1.3056 1.3605 1.5107 1.4911 1.5684 1.2160 1.2110 1.2107 1.5949 1.0836 1.0651 1.0605 1.0575 1.0482 1.0471 1.0652 1.0586 1.0575 1.0697 1.0769 1.0817 1.0832 1.0616 1.0630 1.0371 1.0363 1.0600 1.0377 1.0594 1.0607 1.0966 1.0998 1.0994 1.0961 1.1019 1.0998 1.0998 1.1002 1.0991 1.0998 1.0995 1.0658 0.0002 0.0024 0.0064 0.0063 0.0131 0.0203 0.0203 0.0317 0.0317 0.0601 0.0495 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